Calystegin A3
precursor
Showing entry for Calystegin A3
Identification
- PhytoHub ID
- PHUB000826
- Name
- Calystegin A3
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 159.185
- Monoisotopic Mass
- 159.089543283
- Chemical Formula
- C7H13NO3
- IUPAC Name
- (2R,3R)-8-azabicyclo[3.2.1]octane-1,2,3-triol
- InChI Key
- XOCBOVUINUHZJA-RKXXOXFUSA-N
- InChI Identifier
InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1
- SMILES
O[C@@H]1CC2CCC(O)(N2)[C@@H]1O
- Structure
Structure for Calystegin A3
Calculated Properties
- Solubility (ALOGPS)
- 6.60e+02 g/l
- LogS (ALOGPS)
- 0.62
- LogP (ALOGPS)
- -1.19
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 0
- Polar Surface Area
- 72.72
- Refractivity
- 37.97389999999999
- Polarizability
- 15.598899863033214
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.140574878413886
- pKa (strongest acidic)
- 12.234223062209619
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tropane alkaloids
- Super-class
- Alkaloids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Tropane alkaloids
- Alternative Parent Names
- ["1,2-diols", "Azacyclic compounds", "Cyclic alcohols and derivatives", "Dialkylamines", "Hemiaminals", "Hydrocarbon derivatives", "Organopnictogen compounds", "Piperidines", "Pyrrolidines", "Secondary alcohols"]
- External Descriptor Annotations
- ["Tropane alkaloids", "piperidines"]
- Substituent Names
- ["1,2-diol", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkanolamine", "Amine", "Azacycle", "Cyclic alcohol", "Hemiaminal", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Polyol", "Pyrrolidine", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Tropane alkaloid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.453636105);(28.03074982,1.369952704);(43.01783932,2.485174426);(44.02566392,0.8850033505);(70.02873712,1.907864236);(83.03656172,3.184387599);(84.04438632,8.077730908);(85.05221092,3.992750709);(86.02365122,1.365755459);(86.06003552,3.270031764);(96.04438632,1.089826511);(97.05221092,5.07379694);(98.06003552,14.38305142);(99.06786012,14.28525245);(100.0756847,1.421917937);(101.0835093,1.037364922);(112.0756847,1.361926782);(113.047125,1.023757783);(114.0549496,6.693472926);(115.0627742,1.721981069);(127.0627742,1.853217157);(128.0705988,2.421523193);(129.0420391,1.694096506);(129.0784234,2.544388634);(130.0498637,1.198502525);(130.086248,1.117942969);(131.0576883,2.666016594);(132.0655129,0.9854566163);(141.0784234,4.392760714);(142.086248,2.402586373);(144.0655129,2.638872722) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.0303224421);(43.01838972,0.007365504);(45.03403978,0.0085018174);(55.01838972,0.0076416649);(57.03403978,0.0052605775);(59.01330434,0.0036832055);(59.04968984,0.0102061861);(61.0289544,0.0056839852);(73.0289544,0.0116593028);(75.04460446,0.0133229081);(82.06567426,0.0061788966);(84.04493881,0.0708797158);(86.06058888,0.0336446299);(98.06058888,0.1884682989);(100.0762389,0.1764287536);(102.091889,0.0167824739);(110.0605889,0.0243031977);(112.0762389,0.1010227238);(114.0555035,0.0276592972);(116.0711536,0.0712788419);(118.0868036,0.0056450235);(124.0762389,1.060853364);(126.0555035,0.0137012442);(128.0711536,0.0951284019);(130.0504181,0.0196901973);(130.0868036,0.4599816941);(132.0660682,0.0130809087);(134.0817182,0.0115553538);(142.0868036,19.39661059);(144.0660682,0.0670935565);(160.0973683,78.03636524) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.1018886301);(55.01838972,0.5253961532);(57.03403978,0.3670225545);(59.01330434,0.0953125659);(59.04968984,0.2413634376);(61.0289544,0.11370211);(66.03437413,0.0954641705);(68.05002419,0.0798646913);(73.0289544,0.7299292275);(75.04460446,0.5080149265);(80.05002419,0.2976285722);(82.06567426,0.2234722028);(84.04493881,1.38533732);(86.06058888,0.7044300182);(96.04493881,0.2263381258);(98.06058888,3.36837214);(100.0762389,1.159251047);(102.091889,0.1382033999);(110.0605889,0.255562274);(112.0398534,0.0945633907);(112.0762389,0.610239578);(114.0555035,0.7463892078);(116.0711536,0.7360511189);(118.0868036,0.1035165374);(124.0762389,7.062644594);(126.0555035,0.2290113759);(128.0711536,0.6767134049);(130.0868036,1.800868077);(142.0868036,33.93195283);(144.0660682,0.2067658778);(160.0973683,43.18473045) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.261475591);(42.03437413,1.110671407);(44.01363868,0.7655444706);(51.0234751,0.663092881);(53.03912516,1.171314787);(55.01838972,2.285642309);(55.05477522,1.844883893);(57.03403978,1.297680686);(57.07042529,0.7922763941);(59.04968984,2.213823404);(66.03437413,2.153551473);(68.05002419,0.9897243072);(70.06567426,1.16179601);(72.04493881,1.334019742);(80.05002419,1.630745222);(82.02928875,1.585175296);(82.06567426,2.383206923);(84.04493881,16.08169609);(86.06058888,5.065272538);(88.07623894,1.881966044);(98.06058888,6.363882239);(100.0762389,2.680284593);(110.0605889,0.8768360507);(112.0762389,3.616012048);(114.0555035,0.8032471046);(116.0711536,1.152999697);(124.0762389,18.42332);(126.0555035,0.8274501265);(130.0868036,1.394928644);(142.0868036,13.56999315);(160.0973683,1.617486891) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0818357294);(29.00273965,0.0636583634);(43.01838972,0.0884176932);(44.01363868,0.0157896527);(45.03403978,0.0307726449);(55.01838972,0.1223954586);(55.05477522,0.0772075165);(59.01330434,0.360420138);(66.03437413,0.0414855281);(73.0289544,0.0475677335);(75.04460446,0.0236581772);(80.05002419,0.3834101457);(82.02928875,0.3169168996);(82.06567426,0.0312057588);(84.04493881,1.815715071);(86.06058888,0.2197972087);(96.04493881,1.34284138);(98.06058888,16.30405346);(100.0762389,1.147478975);(108.0449388,0.0138193281);(110.0605889,0.1654085382);(112.0398534,0.1168007959);(114.0555035,0.5846456522);(116.0711536,0.1191725477);(122.0605889,0.1031190085);(126.0555035,1.017659313);(128.0711536,4.590117068);(130.0504181,0.0236187688);(140.0711536,4.990623072);(142.0504181,0.2495894625);(158.0817182,65.51079891) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2978613725);(17.00273965,0.2200308189);(29.00273965,0.2728119523);(41.00273965,0.1005718542);(43.01838972,0.8976458404);(45.03403978,0.2000192704);(59.01330434,0.3422805114);(66.03437413,0.1889068514);(73.0289544,0.1944620658);(75.04460446,0.0676166999);(80.05002419,0.0567607859);(82.02928875,1.249186447);(84.04493881,2.867917956);(86.06058888,0.8633645239);(96.04493881,0.5893026541);(98.06058888,1.85238105);(100.0762389,0.0880081578);(108.0449388,0.0538476818);(110.0605889,0.7654647873);(112.0398534,0.1400673615);(114.0555035,0.27248527);(116.0711536,0.0901989362);(122.0605889,0.3311327355);(126.0555035,0.7271908267);(128.0347681,0.1479924119);(128.0711536,6.488795499);(130.0504181,0.1908240303);(132.0660682,0.1389532023);(140.0711536,14.30599378);(142.0504181,2.080102879);(158.0817182,63.91782179) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,3.210277211);(43.01838972,2.630355041);(44.01363868,1.73799151);(56.01363868,2.937619485);(57.03403978,1.164168246);(59.01330434,1.530868457);(68.01363868,1.074548787);(70.02928875,3.427686996);(71.01330434,1.287554947);(73.0289544,1.50240216);(82.02928875,6.365645081);(84.04493881,11.71102595);(86.02420337,2.822882402);(86.06058888,2.203591202);(94.02928875,1.289260143);(96.04493881,5.876649191);(98.02420337,1.427531381);(98.06058888,6.043073312);(100.0398534,4.544678759);(108.0449388,1.740399319);(110.0242034,1.160820114);(110.0605889,2.267475217);(112.0398534,3.916492378);(114.0555035,4.095886683);(126.0555035,6.193859214);(128.0347681,1.303943147);(128.0711536,4.074701569);(130.0504181,3.10691907);(140.0711536,3.543495376);(142.0504181,1.852424849);(158.0817182,3.955772797) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available